3-[(1H-indole-6-carbonylamino)methyl]benzoic acid

C17H14N2O3 — CID 84761714

IUPAC3-[(1H-indole-6-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C17H14N2O3/c20-16(13-5-4-12-6-7-18-15(12)9-13)19-10-11-2-1-3-14(8-11)17(21)22/h1-9,18H,10H2,(H,19,20)(H,21,22)
InChIKeyYIYFOJHNUNPASC-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.80
Rot. Bonds4

About 3-[(1H-indole-6-carbonylamino)methyl]benzoic acid

3-[(1H-indole-6-carbonylamino)methyl]benzoic acid (PubChem CID 84761714) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[(1H-indole-6-carbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(1H-indole-6-carbonylamino)methyl]benzoic acid
PubChem CID84761714
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name3-[(1H-indole-6-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C17H14N2O3/c20-16(13-5-4-12-6-7-18-15(12)9-13)19-10-11-2-1-3-14(8-11)17(21)22/h1-9,18H,10H2,(H,19,20)(H,21,22)
InChIKeyYIYFOJHNUNPASC-UHFFFAOYSA-N
XLogP2.80
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-fluorophenyl)methyl]-1H-indole-6-carboxamide
CID 60764843
4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
CID 141342691
N-[(3-fluorophenyl)methyl]-1H-indole-5-carboxamide
CID 63716942
3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
CID 107728027
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
ethane;1H-indole-6-carboxylic acid
CID 142472960
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
CID 61162089
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
N-benzyl-2-(1H-indol-6-yl)acetamide
CID 54366810
N-[(2-fluorophenyl)methyl]-1H-indole-6-carboxamide
CID 39717434
2-chloro-4-N-(1H-indol-6-ylmethyl)benzene-1,4-dicarboxamide
CID 141037783

Frequently Asked Questions

What is the IUPAC name of 3-[(1H-indole-6-carbonylamino)methyl]benzoic acid?
The IUPAC name of 3-[(1H-indole-6-carbonylamino)methyl]benzoic acid (CID 84761714) is 3-[(1H-indole-6-carbonylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(1H-indole-6-carbonylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(1H-indole-6-carbonylamino)methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)c2ccc3cc[nH]c3c2)c1.
What is the InChIKey of 3-[(1H-indole-6-carbonylamino)methyl]benzoic acid?
The InChIKey is YIYFOJHNUNPASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-16(13-5-4-12-6-7-18-15(12)9-13)19-10-11-2-1-3-14(8-11)17(21)22/h1-9,18H,10H2,(H,19,20)(H,21,22).
What are the key properties of 3-[(1H-indole-6-carbonylamino)methyl]benzoic acid?
3-[(1H-indole-6-carbonylamino)methyl]benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1H-indole-6-carbonylamino)methyl]benzoic acid is sourced from PubChem (CID 84761714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).